4-({[cyclopropyl(4-methoxyphenyl)methyl]carbamoyl}amino)-N,N,3-trimethylbenzamide

• ChemBase编号: 449485
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(NC(C1CC1)c1ccc(cc1)OC)Nc1c(cc(C(=O)N(C)C)cc1)C
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14-13-17(21(26)25(2)3)9-12-19(14)23-22(27)24-20(15-5-6-15)16-7-10-18(28-4)11-8-16/h7-13,15,20H,5-6H2,1-4H3,(H2,23,24,27)
• InChIKey: ZFIFUNJTBJGOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[cyclopropyl(4-methoxyphenyl)methyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• IUPAC传统名: 4-({[cyclopropyl(4-methoxyphenyl)methyl]carbamoyl}amino)-N,N,3-trimethylbenzamide
• 别名: 4-[({[cyclopropyl(4-methoxyphenyl)methyl]amino}carbonyl)amino]-N,N,3-trimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.05058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3196466
• LogD (pH = 7.4): 3.319646
• Log P: 3.3196468
• 摩尔折射率: 111.0954 cm^3
• 极化性: 41.526817 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6